Crystallography Open Database

Information card for entry 7158102

Preview

Coordinates	7158102.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H12 Cl2 N2 O2
Calculated formula	C17 H12 Cl2 N2 O2
SMILES	Clc1ccc(Cn2c3c(nc(c2=O)C(=O)C)cccc3)c(Cl)c1
Title of publication	Unusual C<sub>3</sub>-acetylation of quinoxalin-2(1<i>H</i>)-one <i>via</i> oxidative C-C and C-O bond cleavages of PEG-400.
Authors of publication	Kudale, Vishal Suresh; Mutra, Mohana Reddy; Chu, Ching-Piao; Wang, Jeh-Jeng
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	25
Pages of publication	5567 - 5571
a	7.707 ± 0.0001 Å
b	17.6134 ± 0.0002 Å
c	22.5179 ± 0.0002 Å
α	90°
β	93.088 ± 0.001°
γ	90°
Cell volume	3052.29 ± 0.06 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0355
Residual factor for significantly intense reflections	0.0305
Weighted residual factors for significantly intense reflections	0.0754
Weighted residual factors for all reflections included in the refinement	0.0777
Goodness-of-fit parameter for all reflections included in the refinement	1.059
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
292638 (current)	2024-06-28	cif/7: Fixing Z values and formulae	7158102.cif
267241	2021-07-05	cif/ Updating files of 7158102, 7158103 Original log message: Adding full bibliography for 7158102--7158103.cif.	7158102.cif
265606	2021-05-29	cif/ Adding structures of 7158102, 7158103 via cif-deposit CGI script.	7158102.cif